ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate

C34H42N2O4 — CID 22924121

IUPACethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1cccc2c1-c1ccccc1C2
InChIInChI=1S/C34H42N2O4/c1-5-7-8-9-12-22-36(24-25-18-20-28(21-19-25)40-34(3,4)32(37)39-6-2)33(38)35-30-17-13-15-27-23-26-14-10-11-16-29(26)31(27)30/h10-11,13-21H,5-9,12,22-24H2,1-4H3,(H,35,38)
InChIKeyQCSKOJTVRFCTJJ-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.98
Rot. Bonds13

About ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 22924121) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
PubChem CID22924121
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Nameethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate
SMILESCCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1cccc2c1-c1ccccc1C2
InChIInChI=1S/C34H42N2O4/c1-5-7-8-9-12-22-36(24-25-18-20-28(21-19-25)40-34(3,4)32(37)39-6-2)33(38)35-30-17-13-15-27-23-26-14-10-11-16-29(26)31(27)30/h10-11,13-21H,5-9,12,22-24H2,1-4H3,(H,35,38)
InChIKeyQCSKOJTVRFCTJJ-UHFFFAOYSA-N
XLogP7.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[[heptyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 23192945
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
2-[4-[[(4-chloro-2-methoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 22924168
1-benzyl-3-(2,4-dimethylphenyl)-1-octadecylurea
CID 154191574
1-benzyl-3-(2,4-dimethylphenyl)-1-undecylurea
CID 15137562
N-octadecyl-9H-fluoren-4-amine
CID 150393762
ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 67686143
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
CID 59015968
2-[4-[3-[(2,6-dimethoxyphenyl)carbamoyl-heptylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 67686088
ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate
CID 71816248
4-tert-butyl-N-[2-[4-[[naphthalen-1-ylcarbamoyl(pentyl)amino]methyl]phenyl]phenyl]sulfonylbenzamide
CID 15544043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 22924121) is ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate is CCCCCCCN(Cc1ccc(OC(C)(C)C(=O)OCC)cc1)C(=O)Nc1cccc2c1-c1ccccc1C2.
What is the InChIKey of ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate?
The InChIKey is QCSKOJTVRFCTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-5-7-8-9-12-22-36(24-25-18-20-28(21-19-25)40-34(3,4)32(37)39-6-2)33(38)35-30-17-13-15-27-23-26-14-10-11-16-29(26)31(27)30/h10-11,13-21H,5-9,12,22-24H2,1-4H3,(H,35,38).
What are the key properties of ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 542.72 g/mol, XLogP of 7.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[9H-fluoren-4-ylcarbamoyl(heptyl)amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 22924121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).